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	hartrees
Energy at 0K	-28.300894
Energy at 298.15K	-28.303257
HF Energy	-28.300894
Nuclear repulsion energy	34.226820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	947	864	0.40
2	A'	498	454	12.20
3	A"	3276	2990	11.84
4	A"	1598	1458	18.70
5	A"	1069	976	0.01
6	A"	106	97	0.00
7	A'	3276	2989	15.38
8	A'	3165	2888	10.58
9	A'	1912	1744	174.83
10	A'	1602	1462	29.89
11	A'	1531	1397	14.77
12	A'	1178	1075	13.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.928	-0.677	0.000
C2	0.000	0.523	0.000
O3	1.199	0.581	0.000
H4	-0.358	-1.600	0.000
H5	-1.564	-0.633	0.876
H6	-1.564	-0.633	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.5166	2.4709	1.0848	1.0839	1.0839
C2	1.5166		1.2008	2.1530	2.1333	2.1333
O3	2.4709	1.2008		2.6797	3.1429	3.1429
H4	1.0848	2.1530	2.6797		1.7768	1.7768
H5	1.0839	2.1333	3.1429	1.7768		1.7527
H6	1.0839	2.1333	3.1429	1.7768	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.464	C2	C1	H4	110.613
C2	C1	H5	109.108	C2	C1	H6	109.108
H4	C1	H5	110.026	H4	C1	H6	110.026
H5	C1	H6	107.906

All results from a given calculation for CH₃CO (Acetyl radical)

using model chemistry: HF/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.517
2	C	0.207
3	O	-0.246
4	H	0.183
5	H	0.187
6	H	0.187

	x	y	z	Total
	-3.028	-1.669	0.000	3.458
CHELPG
AIM
ESP

	x	y	z
x	4.354	0.349	0.000
y	0.349	3.270	0.000
z	0.000	0.000	2.691

<r²>	38.735
(<r²>)^1/2	6.224

All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃CO (Acetyl radical)